5-chloro-3-(methoxymethyl)-1-[(2-methylphenyl)methyl]-4-nitropyrazole

C13H14ClN3O3 — CID 66016294

IUPAC5-chloro-3-(methoxymethyl)-1-[(2-methylphenyl)methyl]-4-nitropyrazole
SMILESCOCc1nn(Cc2ccccc2C)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H14ClN3O3/c1-9-5-3-4-6-10(9)7-16-13(14)12(17(18)19)11(15-16)8-20-2/h3-6H,7-8H2,1-2H3
InChIKeyFFAOLIOIAHGNOO-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.95
Rot. Bonds5

About 5-chloro-3-(methoxymethyl)-1-[(2-methylphenyl)methyl]-4-nitropyrazole

5-chloro-3-(methoxymethyl)-1-[(2-methylphenyl)methyl]-4-nitropyrazole (PubChem CID 66016294) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 5-chloro-3-(methoxymethyl)-1-[(2-methylphenyl)methyl]-4-nitropyrazole.

Molecular Properties

Compound Name5-chloro-3-(methoxymethyl)-1-[(2-methylphenyl)methyl]-4-nitropyrazole
PubChem CID66016294
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name5-chloro-3-(methoxymethyl)-1-[(2-methylphenyl)methyl]-4-nitropyrazole
SMILESCOCc1nn(Cc2ccccc2C)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H14ClN3O3/c1-9-5-3-4-6-10(9)7-16-13(14)12(17(18)19)11(15-16)8-20-2/h3-6H,7-8H2,1-2H3
InChIKeyFFAOLIOIAHGNOO-UHFFFAOYSA-N
XLogP2.95
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(methoxymethyl)-1-[(2-methylphenyl)methyl]-4-nitropyrazole?
The IUPAC name of 5-chloro-3-(methoxymethyl)-1-[(2-methylphenyl)methyl]-4-nitropyrazole (CID 66016294) is 5-chloro-3-(methoxymethyl)-1-[(2-methylphenyl)methyl]-4-nitropyrazole.
What is the SMILES notation for 5-chloro-3-(methoxymethyl)-1-[(2-methylphenyl)methyl]-4-nitropyrazole?
The canonical SMILES for 5-chloro-3-(methoxymethyl)-1-[(2-methylphenyl)methyl]-4-nitropyrazole is COCc1nn(Cc2ccccc2C)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 5-chloro-3-(methoxymethyl)-1-[(2-methylphenyl)methyl]-4-nitropyrazole?
The InChIKey is FFAOLIOIAHGNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-9-5-3-4-6-10(9)7-16-13(14)12(17(18)19)11(15-16)8-20-2/h3-6H,7-8H2,1-2H3.
What are the key properties of 5-chloro-3-(methoxymethyl)-1-[(2-methylphenyl)methyl]-4-nitropyrazole?
5-chloro-3-(methoxymethyl)-1-[(2-methylphenyl)methyl]-4-nitropyrazole has a molecular weight of 295.73 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(methoxymethyl)-1-[(2-methylphenyl)methyl]-4-nitropyrazole is sourced from PubChem (CID 66016294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).